#------------------------------------------------------------------------------- # Stage 2.6: Custom code #------------------------------------------------------------------------------- thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo 100 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 compute myADF1 subset_Layer1 adf 200 4 7 7 0 2.6 0 2.6 fix ad1 subset_Layer1 ave/time 1 150000 150000 c_myADF1[*] file tmp1.adf mode vector compute myADF2 subset_Layer1 adf 200 6 7 7 0 3.2 0 3.2 fix ad2 subset_Layer1 ave/time 1 150000 150000 c_myADF2[*] file tmp2.adf mode vector compute myADF3 subset_Layer1 adf 200 3 7 7 0 3.5 0 3.5 fix ad3 subset_Layer1 ave/time 1 150000 150000 c_myADF3[*] file tmp3.adf mode vector compute myADF4 subset_Layer1 adf 200 5 7 7 0 2.6 0 2.6 fix ad4 subset_Layer1 ave/time 1 150000 150000 c_myADF4[*] file tmp4.adf mode vector compute myADF5 subset_Layer1 adf 200 1 7 7 0 3.9 0 3.9 fix ad5 subset_Layer1 ave/time 1 150000 150000 c_myADF5[*] file tmp5.adf mode vector compute myADF6 subset_Layer1 adf 200 9 7 7 0 4.7 0 4.7 fix ad6 subset_Layer1 ave/time 1 150000 150000 c_myADF6[*] file tmp6.adf mode vector compute myADF7 subset_Layer1 adf 200 4 9 9 0 3.7 0 3.7 fix ad7 subset_Layer1 ave/time 1 150000 150000 c_myADF7[*] file tmp7.adf mode vector compute myADF8 subset_Layer1 adf 200 6 9 9 0 4.2 0 4.2 fix ad8 subset_Layer1 ave/time 1 150000 150000 c_myADF8[*] file tmp8.adf mode vector compute myADF9 subset_Layer1 adf 200 3 9 9 0 4.8 0 4.8 fix ad9 subset_Layer1 ave/time 1 150000 150000 c_myADF9[*] file tmp9.adf mode vector compute myADF10 subset_Layer1 adf 200 5 9 9 0 3.9 0 3.9 fix ad10 subset_Layer1 ave/time 1 150000 150000 c_myADF10[*] file tmp10.adf mode vector timestep 1 run 150000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25549962 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0035283362 estimated relative force accuracy = 1.062548e-05 using double precision KISS FFT 3d grid and FFT values/proc = 18722 7200 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 6 6 15 11 neighbor lists, perpetual/occasional/extra = 1 10 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard (2) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (3) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (4) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (5) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (6) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (7) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (8) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (9) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (10) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard (11) compute adf, occasional attributes: full, newton on pair build: full/bin stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.15 | 20.31 | 21.25 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 2000000 2000000 19468.567 140505.98 1.42352 220.49916 40.823682 59.762112 0 0 34353.481 -50807.052 -315.99625 -291948.64 -308301.63 6832.9386 2000100 2000100 301.74305 140505.98 1.42352 276.44409 3695.9169 1697.2919 0 0 36151.98 -59291.534 -315.99625 -292020.92 -309767.27 8566.5881 2000200 2000200 -1546.8645 140505.98 1.42352 285.26103 3976.6007 2186.1089 0 0 35993.868 -59713.774 -315.99625 -292002.13 -309559.32 8839.8118 2000300 2000300 -1682.7526 140505.98 1.42352 295.82361 4119.6385 1985.0403 0 0 36106.929 -59662.78 -315.99625 -291968.24 -309419.41 9167.1302 2000400 2000400 -1524.1668 140505.98 1.42352 299.25411 4125.8362 2202.9405 0 0 36106.975 -59621.2 -315.99625 -291988.74 -309174.19 9273.4362 2000500 2000500 -1448.2347 140505.98 1.42352 301.24395 4135.3596 2001.802 0 0 35851.452 -58973.874 -315.99625 -291972.69 -308957.95 9335.0986 2000600 2000600 -1067.0013 140505.98 1.42352 303.26906 4184.7965 1984.7563 0 0 36122.543 -59232.21 -315.99625 -291980.93 -308921.05 9397.8537 2000700 2000700 -750.42868 140505.98 1.42352 301.43398 4202.829 1965.876 0 0 36328.195 -59479.265 -315.99625 -291983.11 -308965.47 9340.9874 2000800 2000800 -1295.8582 140505.98 1.42352 294.81247 4225.5316 2001.3214 0 0 36186.352 -59384.894 -315.99625 -291984.32 -308956.01 9135.7965 2000900 2000900 -1827.6367 140505.98 1.42352 296.62089 4238.1461 1998.5271 0 0 36031.63 -59452.941 -315.99625 -291986.95 -309171.59 9191.8368 2001000 2001000 -2185.0065 140505.98 1.42352 296.2421 4339.7998 1980.6603 0 0 35948.61 -59452.637 -315.99625 -292008.77 -309192.33 9180.0986 2001100 2001100 -1091.1882 140505.98 1.42352 296.93323 4290.8077 1978.8655 0 0 36304.538 -59690.993 -315.99625 -291992.75 -309109.53 9201.5158 2001200 2001200 -622.8393 140505.98 1.42352 297.31861 4204.3559 1948.8025 0 0 36480.017 -59691.127 -315.99625 -291982.35 -309040.3 9213.4581 2001300 2001300 -722.64222 140505.98 1.42352 298.63729 4318.5573 1996.3194 0 0 36486.387 -59926.182 -315.99625 -291978.17 -309103.09 9254.3221 2001400 2001400 -1183.7719 140505.98 1.42352 293.60373 4385.514 1996.1068 0 0 36232.287 -59660.74 -315.99625 -291979.13 -309025.96 9098.3397 2001500 2001500 -868.85485 140505.98 1.42352 297.77647 4340.7546 2013.526 0 0 36371.895 -59951.671 -315.99625 -291990.87 -309216.37 9227.6465 2001600 2001600 -1485.0556 140505.98 1.42352 295.78814 4422.673 2046.6597 0 0 36265.675 -59963.574 -315.99625 -291994.15 -309222.72 9166.031 2001700 2001700 -990.51399 140505.98 1.42352 297.45996 4402.0522 1968.0421 0 0 36461.009 -60099.815 -315.99625 -291986.59 -309255.3 9217.8383 2001800 2001800 -1183.1285 140505.98 1.42352 299.69195 4468.8902 1982.7655 0 0 36329.773 -60021.437 -315.99625 -291981.81 -309221.82 9287.0045 2001900 2001900 -1310.5513 140505.98 1.42352 299.84057 4448.4273 2067.2129 0 0 36223.571 -59860.399 -315.99625 -291982.05 -309103.23 9291.61 2002000 2002000 -751.30439 140505.98 1.42352 299.60523 4439.6558 2088.2462 0 0 36530.619 -60178.475 -315.99625 -292000.37 -309120.32 9284.3171 2002100 2002100 -1314.2548 140505.98 1.42352 296.03944 4568.0732 2001.0858 0 0 36512.042 -60261.473 -315.99625 -291999.94 -309180.21 9173.8184 2002200 2002200 -1545.7596 140505.98 1.42352 299.48516 4519.2755 2004.2672 0 0 36198.137 -60140.497 -315.99625 -291984.73 -309403.54 9280.5963 2002300 2002300 -1487.7521 140505.98 1.42352 295.55464 4603.3183 2088.9682 0 0 36321.366 -60269.793 -315.99625 -291987.65 -309243.79 9158.7953 2002400 2002400 -1382.5736 140505.98 1.42352 298.27578 4592.2064 2038.9752 0 0 36629.017 -60484.828 -315.99625 -291989.97 -309214.6 9243.1194 2002500 2002500 -1036.5284 140505.98 1.42352 298.04908 4577.8484 2029.2503 0 0 36486.291 -60246.816 -315.99625 -291988.65 -309142.08 9236.0943 2002600 2002600 -1185.5043 140505.98 1.42352 299.52401 4626.6297 2004.9508 0 0 36505.974 -60358.281 -315.99625 -291981.05 -309201.78 9281.8002 2002700 2002700 -1215.3587 140505.98 1.42352 297.9123 4634.9 2020.0947 0 0 36505.9 -60339.54 -315.99625 -291981.26 -309159.9 9231.8556 2002800 2002800 -1255.8457 140505.98 1.42352 301.13466 4613.1896 2133.5202 0 0 36374.401 -60401.941 -315.99625 -291981.88 -309262.71 9331.7118 2002900 2002900 -988.30192 140505.98 1.42352 300.68697 4685.5708 2143.4268 0 0 36619.921 -60742.452 -315.99625 -291989.64 -309283.17 9317.8384 2003000 2003000 -670.91348 140505.98 1.42352 297.87332 4582.7118 2118.8195 0 0 36673.157 -60663.177 -315.99625 -291988.72 -309277.2 9230.6477 2003100 2003100 -1172.3403 140505.98 1.42352 296.2172 4684.6772 2041.9091 0 0 36618.042 -60626.192 -315.99625 -291989.27 -309270.84 9179.3272 2003200 2003200 -1178.5506 140505.98 1.42352 299.66358 4662.1105 1992.416 0 0 36550.011 -60607.063 -315.99625 -291989.36 -309391.89 9286.1251 2003300 2003300 -1271.4681 140505.98 1.42352 296.45611 4676.5286 2070.7599 0 0 36606.643 -60673.257 -315.99625 -291978.98 -309298.31 9186.7304 2003400 2003400 -1283.6229 140505.98 1.42352 296.5196 4770.334 1981.1506 0 0 36679.422 -60664.001 -315.99625 -291992.06 -309225.15 9188.698 2003500 2003500 -1339.7432 140505.98 1.42352 301.23003 4706.9175 2012.2336 0 0 36453.714 -60434.787 -315.99625 -291983.28 -309245.2 9334.6673 2003600 2003600 -1031.3818 140505.98 1.42352 298.73048 4748.3181 2129.9871 0 0 36721.194 -60728.235 -315.99625 -291987.25 -309115.98 9257.2098 2003700 2003700 -1073.2939 140505.98 1.42352 302.15118 4665.7225 2005.9891 0 0 36540.165 -60514.385 -315.99625 -291984.39 -309286.89 9363.2121 2003800 2003800 -1639.1629 140505.98 1.42352 298.69622 4832.0379 2046.8595 0 0 36587.683 -60857.264 -315.99625 -291989.52 -309380.2 9256.1482 2003900 2003900 -1696.4515 140505.98 1.42352 298.64112 4751.9356 1993.7676 0 0 36462.021 -60652.89 -315.99625 -291988.82 -309433.99 9254.4406 2004000 2004000 -806.85951 140505.98 1.42352 298.16553 4652.1027 2038.0505 0 0 36703.269 -60758.796 -315.99625 -291996.24 -309361.62 9239.7029 2004100 2004100 -890.24616 140505.98 1.42352 294.78718 4811.7997 2093.4069 0 0 36712.741 -60805.797 -315.99625 -291981.98 -309169.83 9135.0128 2004200 2004200 -1029.1859 140505.98 1.42352 301.88344 4801.3687 2057.3103 0 0 36747.044 -60910.612 -315.99625 -291988.2 -309293.08 9354.9153 2004300 2004300 -1062.1273 140505.98 1.42352 304.75434 4727.4648 2020.4377 0 0 36605.888 -60660.206 -315.99625 -291995.22 -309301.64 9443.8801 2004400 2004400 -1156.1463 140505.98 1.42352 299.18181 4772.2505 2061.3862 0 0 36530.532 -60634.185 -315.99625 -291974.32 -309244.33 9271.1959 2004500 2004500 -764.32642 140505.98 1.42352 299.65967 4781.7853 2028.0566 0 0 36919.63 -61149.785 -315.99625 -291994.71 -309415.02 9286.004 2004600 2004600 -355.10718 140505.98 1.42352 294.41095 4816.7205 2050.0914 0 0 37177.696 -61352.931 -315.99625 -291996.58 -309305 9123.3542 2004700 2004700 -1124.8443 140505.98 1.42352 298.56619 4850.4723 2087.747 0 0 37043.786 -61354.703 -315.99625 -292009.49 -309382.18 9252.1188 2004800 2004800 -690.24226 140505.98 1.42352 300.43984 4686.9642 2075.898 0 0 36676.284 -60796.262 -315.99625 -292000.66 -309357.78 9310.1803 2004900 2004900 -579.35085 140505.98 1.42352 303.03111 4806.946 2146.65 0 0 36905.815 -61152.038 -315.99625 -291990.64 -309283.27 9390.4801 2005000 2005000 -831.27982 140505.98 1.42352 298.37377 4836.1429 2140.3953 0 0 36981.566 -61129.217 -315.99625 -291993.95 -309165.06 9246.156 2005100 2005100 -663.12059 140505.98 1.42352 298.84703 4813.4024 1974.0332 0 0 36853.088 -61008.659 -315.99625 -291996.27 -309364.4 9260.8215 2005200 2005200 -1143.4475 140505.98 1.42352 298.80565 4804.1741 2061.4843 0 0 36793.131 -61094.161 -315.99625 -291997.32 -309432.69 9259.5392 2005300 2005300 -954.64499 140505.98 1.42352 296.35343 4880.6633 2094.5639 0 0 36987.612 -61337.835 -315.99625 -291999.69 -309374.69 9183.5488 2005400 2005400 -1663.8443 140505.98 1.42352 296.85857 4854.4053 2086.3323 0 0 36594.999 -60883.533 -315.99625 -291981.16 -309328.96 9199.2023 2005500 2005500 -1961.2497 140505.98 1.42352 300.0052 4915.0979 2135.2187 0 0 36372.974 -60748.339 -315.99625 -291980.24 -309305.29 9296.7115 2005600 2005600 -1500.4919 140505.98 1.42352 302.96906 4896.8125 2091.7609 0 0 36619.847 -60957.696 -315.99625 -291986.93 -309336.21 9388.5572 2005700 2005700 -1170.1526 140505.98 1.42352 301.7111 4886.3609 2021.3797 0 0 36761.897 -60982.972 -315.99625 -291993.13 -309306.47 9349.5748 2005800 2005800 -1135.9851 140505.98 1.42352 297.97559 4841.7327 2084.0662 0 0 36621.777 -60950.618 -315.99625 -291975.75 -309378.79 9233.8171 2005900 2005900 -1247.9993 140505.98 1.42352 297.56365 4834.3979 2077.692 0 0 36589.541 -60965.116 -315.99625 -291973.07 -309436.56 9221.0516 2006000 2006000 -786.94153 140505.98 1.42352 301.62485 4859.9274 2037.6601 0 0 36956.096 -61470.425 -315.99625 -291993.88 -309610.62 9346.9022 2006100 2006100 -1017.0818 140505.98 1.42352 294.36337 4927.3455 2082.9282 0 0 36942.825 -61499.576 -315.99625 -291987.29 -309533.77 9121.8798 2006200 2006200 -624.12968 140505.98 1.42352 295.20746 4764.072 2027.0228 0 0 36921.283 -61248.053 -315.99625 -292000.45 -309536.13 9148.0367 2006300 2006300 -933.05305 140505.98 1.42352 299.21351 4723.4517 2039.2875 0 0 36770.075 -61138.55 -315.99625 -291974.53 -309580.27 9272.1782 2006400 2006400 -1748.2074 140505.98 1.42352 298.04329 4903.3215 2087.8517 0 0 36673.918 -61172.349 -315.99625 -291992.28 -309499.54 9235.9149 2006500 2006500 -1968.2949 140505.98 1.42352 298.92712 5038.7252 2053.025 0 0 36905.7 -61461.446 -315.99625 -291986.12 -309450.11 9263.3034 2006600 2006600 -1727.7087 140505.98 1.42352 299.13854 4899.8469 1993.6828 0 0 36588.311 -60896.493 -315.99625 -291982.88 -309397.53 9269.855 2006700 2006700 -1355.3247 140505.98 1.42352 303.87893 4952.4448 2071.7304 0 0 36802.936 -61232.28 -315.99625 -291982.26 -309387.43 9416.7525 2006800 2006800 -1464.8254 140505.98 1.42352 303.33529 4963.2909 2093.0322 0 0 36774.997 -61169.144 -315.99625 -291988.93 -309326.76 9399.906 2006900 2006900 -1112.5192 140505.98 1.42352 297.63792 4957.8785 2165.2422 0 0 36981.508 -61476.193 -315.99625 -291987.13 -309358.69 9223.353 2007000 2007000 -1441.7441 140505.98 1.42352 299.85867 4821.3441 2045.9421 0 0 36676.567 -61102.786 -315.99625 -292001.17 -309560.1 9292.1709 2007100 2007100 -1161.0125 140505.98 1.42352 293.67545 4828.7617 2082.8104 0 0 36563.607 -60923.281 -315.99625 -291972.45 -309420.55 9100.562 2007200 2007200 -1046.8353 140505.98 1.42352 300.73092 4948.5987 2029.5527 0 0 37034.17 -61623.426 -315.99625 -291988.14 -309599.24 9319.2006 2007300 2007300 -1287.8128 140505.98 1.42352 300.55018 4925.9359 2146.9686 0 0 36861.145 -61441.964 -315.99625 -291995.83 -309503.74 9313.5996 2007400 2007400 -246.57496 140505.98 1.42352 300.22747 4821.9109 2120.1258 0 0 37038.746 -61429.11 -315.99625 -291984.42 -309432.75 9303.5992 2007500 2007500 -1145.3731 140505.98 1.42352 298.59898 4947.8993 2024.316 0 0 36947.118 -61430.928 -315.99625 -291980.24 -309491.83 9253.1348 2007600 2007600 -1323.5503 140505.98 1.42352 297.9897 4871.7543 2044.5308 0 0 36816.575 -61373.963 -315.99625 -291993.38 -309634.49 9234.2543 2007700 2007700 -842.653 140505.98 1.42352 296.69715 4794.6672 2033.023 0 0 36784.08 -61188.408 -315.99625 -291997.82 -309574.46 9194.2 2007800 2007800 -682.24791 140505.98 1.42352 297.19432 4969.4368 2035.4167 0 0 37180.146 -61644.795 -315.99625 -291995.64 -309455.43 9209.6066 2007900 2007900 -1257.6847 140505.98 1.42352 298.53067 5043.3243 1989.01 0 0 36968.171 -61479.347 -315.99625 -291995.15 -309473.99 9251.0181 2008000 2008000 -886.00281 140505.98 1.42352 298.48569 4919.7866 2028.1752 0 0 36958.871 -61404.429 -315.99625 -292004.08 -309501.68 9249.6243 2008100 2008100 -1403.6091 140505.98 1.42352 297.34257 4893.6676 2033.8945 0 0 36775.82 -61234.01 -315.99625 -291980.84 -309511.47 9214.2006 2008200 2008200 -1483.8689 140505.98 1.42352 297.60317 4936.1141 2052.0531 0 0 36649.915 -61224.314 -315.99625 -292002.01 -309588.25 9222.2763 2008300 2008300 -934.2891 140505.98 1.42352 297.68859 4939.8697 2079.7096 0 0 37035.921 -61763.903 -315.99625 -292004.28 -309712.68 9224.9233 2008400 2008400 -1412.9552 140505.98 1.42352 291.03578 4905.6756 1983.1662 0 0 36901.958 -61505.493 -315.99625 -291992.47 -309707.16 9018.7625 2008500 2008500 -641.6327 140505.98 1.42352 294.48854 4768.8469 1966.6803 0 0 36959.773 -61447.079 -315.99625 -291989.53 -309741.31 9125.7584 2008600 2008600 -1281.7381 140505.98 1.42352 293.26221 4934.1309 2020.1135 0 0 36935.477 -61427.231 -315.99625 -291995.96 -309533.47 9087.7565 2008700 2008700 -1368.5688 140505.98 1.42352 296.60245 4953.8977 1972.7089 0 0 36988.025 -61422.478 -315.99625 -292010.48 -309518.33 9191.2653 2008800 2008800 -1274.5622 140505.98 1.42352 301.96636 4884.9255 2022.5916 0 0 36685.06 -61204.466 -315.99625 -291989.94 -309601.83 9357.4848 2008900 2008900 -1526.1254 140505.98 1.42352 300.85992 4956.6548 2165.0694 0 0 36783.279 -61474.627 -315.99625 -291999.55 -309569.18 9323.1981 2009000 2009000 -823.25038 140505.98 1.42352 296.73383 4832.1942 2099.679 0 0 36783.534 -61291.011 -315.99625 -291991.26 -309566.86 9195.3367 2009100 2009100 -983.15021 140505.98 1.42352 295.66385 4834.1372 1984.0025 0 0 36715.656 -61175.882 -315.99625 -291996.33 -309638.42 9162.1797 2009200 2009200 -1598.8757 140505.98 1.42352 296.72087 4855.7829 2037.7564 0 0 36569.974 -61077.217 -315.99625 -291999.79 -309613.49 9194.935 2009300 2009300 -1526.1545 140505.98 1.42352 303.5369 4943.1275 2069.6201 0 0 36915.621 -61579.629 -315.99625 -291987.65 -309638.91 9406.1536 2009400 2009400 -944.74914 140505.98 1.42352 299.94972 4865.8719 2050.0966 0 0 36811.696 -61190.307 -315.99625 -291992.14 -309454.78 9294.9922 2009500 2009500 -1336.8475 140505.98 1.42352 300.80562 4768.3284 2081.0645 0 0 36462.818 -60838.641 -315.99625 -291994.74 -309521.17 9321.5155 2009600 2009600 -1297.011 140505.98 1.42352 298.39061 4999.583 2093.172 0 0 36774.309 -61415.059 -315.99625 -291996.47 -309544.47 9246.6777 2009700 2009700 -1100.5166 140505.98 1.42352 294.5139 4983.0787 2055.8486 0 0 36713.971 -61268.078 -315.99625 -292006.76 -309521.94 9126.5442 2009800 2009800 -1640.7719 140505.98 1.42352 296.56206 5016.0117 2047.8623 0 0 36836.517 -61458.013 -315.99625 -291998.59 -309556.21 9190.0138 2009900 2009900 -1326.1885 140505.98 1.42352 297.97471 4890.5488 2110.3431 0 0 36734.539 -61235.998 -315.99625 -291989.66 -309490.23 9233.7897 2010000 2010000 -1614.2653 140505.98 1.42352 306.24053 5013.2706 2073.9269 0 0 36728.155 -61382.386 -315.99625 -291997.18 -309564.22 9489.9352 2010100 2010100 -1262.5016 140505.98 1.42352 300.17623 4991.7012 2124.2804 0 0 36777.206 -61267.863 -315.99625 -292005.73 -309380.41 9302.0115 2010200 2010200 -1209.9132 140505.98 1.42352 297.36523 4890.8003 2067.9791 0 0 36821.905 -61372.612 -315.99625 -291990.56 -309582.49 9214.9028 2010300 2010300 -1133.4485 140505.98 1.42352 296.1287 4918.2539 2112.7836 0 0 36896.645 -61536.085 -315.99625 -291993.19 -309601.59 9176.5844 2010400 2010400 -1537.9777 140505.98 1.42352 298.28082 4948.2051 2068.8278 0 0 36753.427 -61427.121 -315.99625 -291988.17 -309644.84 9243.2756 2010500 2010500 -1641.8033 140505.98 1.42352 299.0273 4948.4797 2036.092 0 0 36623.096 -61201.809 -315.99625 -291991.72 -309585.86 9266.4077 2010600 2010600 -1077.3462 140505.98 1.42352 300.13974 4977.1689 2109.3209 0 0 36999.399 -61638.129 -315.99625 -291988.26 -309540.5 9300.8807 2010700 2010700 -662.67319 140505.98 1.42352 300.96453 4783.1235 2069.9593 0 0 36827.205 -61275.325 -315.99625 -291989.93 -309584.97 9326.4396 2010800 2010800 -1080.3355 140505.98 1.42352 296.31959 4890.6692 2073.2706 0 0 36804.521 -61377.199 -315.99625 -292005.71 -309614.45 9182.5001 2010900 2010900 -1273.7171 140505.98 1.42352 296.08447 4878.6577 1991.4935 0 0 36838.78 -61398.29 -315.99625 -291992.61 -309681.97 9175.214 2011000 2011000 -1277.6328 140505.98 1.42352 296.35389 4865.6284 2095.9035 0 0 36840.323 -61444.181 -315.99625 -292001.35 -309643.67 9183.5628 2011100 2011100 -1497.9849 140505.98 1.42352 300.91899 5040.9469 2115.8702 0 0 36873.752 -61639.399 -315.99625 -292010.86 -309619.69 9325.0285 2011200 2011200 -685.84334 140505.98 1.42352 301.41489 4890.4012 2081.2238 0 0 37024.243 -61496.908 -315.99625 -291985.65 -309486.69 9340.3956 2011300 2011300 -1526.0978 140505.98 1.42352 302.8219 4965.46 2041.9243 0 0 36800.768 -61436.812 -315.99625 -291983.46 -309612.11 9383.9967 2011400 2011400 -1453.1467 140505.98 1.42352 298.25302 4945.9297 2167.4003 0 0 36707.193 -61421.198 -315.99625 -291981.26 -309581.93 9242.4141 2011500 2011500 -880.88311 140505.98 1.42352 296.67854 4882.9494 2042.6166 0 0 36883.121 -61444.741 -315.99625 -291996.18 -309632.24 9193.6232 2011600 2011600 -1479.5033 140505.98 1.42352 296.61293 4979.1801 2075.184 0 0 36715.973 -61460.632 -315.99625 -292000.3 -309690.59 9191.5901 2011700 2011700 -1573.7202 140505.98 1.42352 295.0563 4936.6897 2110.1967 0 0 36803.537 -61436.296 -315.99625 -291999.02 -309584.89 9143.3525 2011800 2011800 -1304.2009 140505.98 1.42352 299.4835 4928.2923 2039.9214 0 0 36739.883 -61217.739 -315.99625 -291988.69 -309498.33 9280.5448 2011900 2011900 -1297.8052 140505.98 1.42352 296.69522 5019.1452 2059.2672 0 0 36851.354 -61367.227 -315.99625 -291974.26 -309411.72 9194.1402 2012000 2012000 -1000.9862 140505.98 1.42352 297.63736 4888.9992 2133.756 0 0 36905.722 -61505.914 -315.99625 -291992.45 -309569.88 9223.3356 2012100 2012100 -1046.2789 140505.98 1.42352 296.03025 4951.5855 2100.5716 0 0 36989.351 -61676.323 -315.99625 -292002.97 -309637.79 9173.5339 2012200 2012200 -1046.7382 140505.98 1.42352 297.28564 4965.1731 2050.0836 0 0 36910.146 -61570.414 -315.99625 -292013.24 -309658.25 9212.4365 2012300 2012300 -1161.6617 140505.98 1.42352 294.21128 4965.6389 2088.8283 0 0 36920.207 -61478.673 -315.99625 -292001.75 -309505.75 9117.1666 2012400 2012400 -1003.4905 140505.98 1.42352 298.4182 5009.8719 2142.3611 0 0 36951.823 -61667.776 -315.99625 -292001.04 -309564.76 9247.5327 2012500 2012500 -785.55312 140505.98 1.42352 298.47512 4912.6483 2101.9308 0 0 37165.442 -61770.996 -315.99625 -291992.27 -309583.24 9249.2966 2012600 2012600 -798.26193 140505.98 1.42352 296.54237 4984.9071 2104.7272 0 0 36979.42 -61597.954 -315.99625 -291988.82 -309517.72 9189.4035 2012700 2012700 -966.74949 140505.98 1.42352 294.41412 4883.6398 2120.6584 0 0 36856.29 -61348.085 -315.99625 -291989.65 -309477.15 9123.4524 2012800 2012800 -855.11623 140505.98 1.42352 298.45826 4877.1979 2093.2221 0 0 37035.116 -61589.184 -315.99625 -291990.64 -309574.29 9248.7741 2012900 2012900 -1330.9156 140505.98 1.42352 300.88351 4935.6095 2018.6423 0 0 36796.023 -61452.495 -315.99625 -291996.03 -309698.25 9323.929 2013000 2013000 -566.55697 140505.98 1.42352 293.57366 4802.8983 2160.3765 0 0 36843.269 -61416.437 -315.99625 -291994.41 -309604.3 9097.4079 2013100 2013100 -990.92789 140505.98 1.42352 292.35095 4967.7677 2196.792 0 0 37014.868 -61748.178 -315.99625 -292004.68 -309573.43 9059.5176 2013200 2013200 -1386.195 140505.98 1.42352 300.56779 4936.6578 2121.3058 0 0 36590.563 -61282.926 -315.99625 -291996.4 -309630.8 9314.1453 2013300 2013300 -1255.9874 140505.98 1.42352 298.37789 5026.6926 2032.6493 0 0 36904.994 -61470.417 -315.99625 -291991.64 -309497.72 9246.2835 2013400 2013400 -739.25801 140505.98 1.42352 300.15233 4875.1045 2120.0419 0 0 37016.149 -61643.276 -315.99625 -291988.19 -309620.17 9301.2708 2013500 2013500 -1483.5897 140505.98 1.42352 297.30889 4998.8698 2050.8631 0 0 36819.722 -61513.927 -315.99625 -291994.03 -309638.5 9213.157 2013600 2013600 -1487.6006 140505.98 1.42352 299.23612 4886.8183 2107.6944 0 0 36616.367 -61367.66 -315.99625 -291999.15 -309755.93 9272.8789 2013700 2013700 -874.0241 140505.98 1.42352 294.94733 4951.9218 2113.786 0 0 36840.007 -61551.024 -315.99625 -292001.25 -309646.56 9139.9757 2013800 2013800 -1266.8302 140505.98 1.42352 299.0897 4947.9304 2026.7601 0 0 36772.614 -61403.067 -315.99625 -291987.41 -309643.17 9268.3415 2013900 2013900 -1486.9031 140505.98 1.42352 297.18803 5021.5258 2103.1083 0 0 36887.147 -61454.395 -315.99625 -291998.98 -309441.59 9209.4117 2014000 2014000 -1122.7714 140505.98 1.42352 300.20781 4925.6104 2081.4251 0 0 36729.748 -61235.628 -315.99625 -292001.32 -309500.17 9302.9901 2014100 2014100 -1432.8408 140505.98 1.42352 298.10112 5000.2686 2064.9817 0 0 36726.789 -61321.357 -315.99625 -291991.58 -309520.9 9237.7068 2014200 2014200 -1537.1308 140505.98 1.42352 301.6166 4968.2611 2070.6877 0 0 36842.504 -61642.445 -315.99625 -291999.48 -309760.47 9346.6464 2014300 2014300 -963.56102 140505.98 1.42352 299.53391 4853.9386 2068.557 0 0 36894.517 -61572.87 -315.99625 -291998.08 -309753.94 9282.1071 2014400 2014400 -955.74533 140505.98 1.42352 294.83183 4838.9041 2136.4073 0 0 36865.589 -61498.046 -315.99625 -291994.13 -309651.28 9136.3967 2014500 2014500 -986.86032 140505.98 1.42352 295.63019 4882.8645 2105.7233 0 0 36853.286 -61431.786 -315.99625 -291995.08 -309585 9161.1365 2014600 2014600 -1493.7152 140505.98 1.42352 298.91691 5076.0104 2114.5251 0 0 36805.5 -61531.02 -315.99625 -291987.89 -309522.88 9262.987 2014700 2014700 -993.91321 140505.98 1.42352 298.23617 4994.0944 2115.0519 0 0 36590.176 -61189.152 -315.99625 -291974.92 -309464.75 9241.8919 2014800 2014800 -1437.3578 140505.98 1.42352 301.8303 4956.7245 2042.9794 0 0 36580.066 -61285.045 -315.99625 -291989.61 -309694.89 9353.2687 2014900 2014900 -1520.4238 140505.98 1.42352 295.93896 5023.6582 2082.7846 0 0 36592.294 -61327.044 -315.99625 -291993.82 -309622.13 9170.7048 2015000 2015000 -1632.2507 140505.98 1.42352 296.58172 4973.4501 2044.5623 0 0 36643.505 -61316.146 -315.99625 -291988.39 -309643.02 9190.623 2015100 2015100 -1588.6753 140505.98 1.42352 297.62422 4952.143 2029.3982 0 0 36606.996 -61206.122 -315.99625 -291992.42 -309610.01 9222.9285 2015200 2015200 -1110.6875 140505.98 1.42352 297.8506 4850.2302 2110.8251 0 0 36672.918 -61210.479 -315.99625 -291988.88 -309565.38 9229.9436 2015300 2015300 -1614.6806 140505.98 1.42352 298.01258 4945.2649 2063.2778 0 0 36654.166 -61220.236 -315.99625 -291986.76 -309544.29 9234.9632 2015400 2015400 -1804.6452 140505.98 1.42352 295.00996 4997.0654 2109.9131 0 0 36701.595 -61324.803 -315.99625 -291992.62 -309508.85 9141.9166 2015500 2015500 -837.49293 140505.98 1.42352 297.27225 4794.5821 2149.3573 0 0 36814.254 -61531.702 -315.99625 -292002.68 -309776.19 9212.0217 2015600 2015600 -1458.5867 140505.98 1.42352 295.36677 4914.9583 2047.2339 0 0 36845.372 -61593.034 -315.99625 -291981.64 -309767.11 9152.9735 2015700 2015700 -1569.0385 140505.98 1.42352 298.7408 4948.2118 2118.905 0 0 36810.59 -61613.062 -315.99625 -291982.66 -309718.02 9257.5295 2015800 2015800 -1024.9049 140505.98 1.42352 297.20067 4935.7683 2052.1846 0 0 36904.539 -61471.686 -315.99625 -291994.71 -309573.9 9209.8034 2015900 2015900 -1468.3942 140505.98 1.42352 298.12492 4978.9348 2132.8869 0 0 36642.108 -61318.557 -315.99625 -291984.57 -309549.19 9238.4445 2016000 2016000 -1198.8156 140505.98 1.42352 298.52214 4992.5191 2104.032 0 0 36914.015 -61495.654 -315.99625 -292001.86 -309486.94 9250.7537 2016100 2016100 -1407.6812 140505.98 1.42352 305.12336 4995.4248 2083.3852 0 0 36763.145 -61439.582 -315.99625 -291990.29 -309587.92 9455.3156 2016200 2016200 -1020.5684 140505.98 1.42352 299.16388 4953.3817 2125.3574 0 0 36833.31 -61484.194 -315.99625 -291994.31 -309566.45 9270.6404 2016300 2016300 -1481.0015 140505.98 1.42352 300.71144 4976.604 2076.2308 0 0 36830.062 -61647.314 -315.99625 -291988.07 -309752.49 9318.5969 2016400 2016400 -1218.0009 140505.98 1.42352 295.90087 5013.1059 2137.3427 0 0 37044.7 -61863.509 -315.99625 -291999.34 -309667.7 9169.5245 2016500 2016500 -1286.8297 140505.98 1.42352 296.53834 4969.0902 2093.3772 0 0 36900.605 -61643.223 -315.99625 -291996.96 -309677.11 9189.2788 2016600 2016600 -1702.7987 140505.98 1.42352 299.86403 5052.5327 2129.9311 0 0 36825.406 -61701.564 -315.99625 -291984.86 -309678.56 9292.3369 2016700 2016700 -1236.8142 140505.98 1.42352 304.27759 4903.8254 2058.8471 0 0 36743.12 -61380.91 -315.99625 -291994.34 -309669.45 9429.1063 2016800 2016800 -1210.3265 140505.98 1.42352 299.86327 5058.414 2171.4701 0 0 36919.212 -61710.811 -315.99625 -291994.12 -309555.84 9292.3134 2016900 2016900 -1215.2616 140505.98 1.42352 295.94468 4998.8134 2148.5983 0 0 36949.649 -61751.917 -315.99625 -291990.99 -309645.85 9170.8822 2017000 2017000 -1475.4547 140505.98 1.42352 298.43124 4945.0276 2065.9467 0 0 36810.134 -61601.075 -315.99625 -291991.11 -309771.08 9247.937 2017100 2017100 -1400.434 140505.98 1.42352 297.68686 5087.1247 2070.8205 0 0 36994.05 -61872.131 -315.99625 -291990.97 -309711.1 9224.8697 2017200 2017200 -1383.0522 140505.98 1.42352 297.71848 5052.5979 2139.5662 0 0 37002.664 -61813.401 -315.99625 -291981.86 -309600.44 9225.8496 2017300 2017300 -992.46407 140505.98 1.42352 302.30698 4916.4328 2055.011 0 0 36991.581 -61636.992 -315.99625 -291974.77 -309648.73 9368.0404 2017400 2017400 -1836.9529 140505.98 1.42352 299.83594 5019.1471 2113.136 0 0 36657.633 -61447.327 -315.99625 -291989.95 -309647.36 9291.4665 2017500 2017500 -1543.6235 140505.98 1.42352 297.70228 4988.5562 2125.592 0 0 36658.542 -61579.302 -315.99625 -291989.48 -309796.09 9225.3476 2017600 2017600 -1223.1102 140505.98 1.42352 296.53972 4997.8296 2018.7546 0 0 36954.061 -61691.996 -315.99625 -291988.83 -309710.18 9189.3214 2017700 2017700 -1174.3954 140505.98 1.42352 296.54926 5092.8213 2115.7136 0 0 37200.396 -62032.836 -315.99625 -291976.05 -309599.95 9189.6171 2017800 2017800 -1305.7764 140505.98 1.42352 302.27465 5002.1484 2115.2893 0 0 36838.398 -61647.544 -315.99625 -292006.07 -309697.78 9367.0383 2017900 2017900 -1170.7719 140505.98 1.42352 300.92498 4956.1997 2001.1881 0 0 36930.399 -61599.41 -315.99625 -291981.51 -309693.14 9325.2142 2018000 2018000 -1020.7624 140505.98 1.42352 297.15827 4899.2771 2035.7318 0 0 36835.427 -61582.028 -315.99625 -291993.91 -309805.5 9208.4895 2018100 2018100 -1244.7295 140505.98 1.42352 298.72643 4913.4103 2151.836 0 0 36880.174 -61779.805 -315.99625 -291989.21 -309823.6 9257.0845 2018200 2018200 -1167.2528 140505.98 1.42352 296.58744 4921.011 2106.4821 0 0 36949.098 -61639.576 -315.99625 -291989.16 -309652.14 9190.8001 2018300 2018300 -971.44804 140505.98 1.42352 300.71944 4939.6558 2129.4817 0 0 36970.368 -61718.029 -315.99625 -291988.62 -309667.15 9318.8448 2018400 2018400 -1045.5215 140505.98 1.42352 300.96035 5029.991 2110.3545 0 0 36916.553 -61725.9 -315.99625 -291996.79 -309665.8 9326.3103 2018500 2018500 -1271.7762 140505.98 1.42352 297.35286 4925.9598 2101.181 0 0 36840.998 -61553.528 -315.99625 -292000.76 -309686.15 9214.5194 2018600 2018600 -1807.0334 140505.98 1.42352 297.41928 5081.4252 1967.333 0 0 36858.624 -61781.567 -315.99625 -291989.8 -309863.98 9216.5778 2018700 2018700 -1454.1633 140505.98 1.42352 295.44368 4987.4095 2060.6077 0 0 36908.642 -61745.464 -315.99625 -291988.91 -309777.72 9155.357 2018800 2018800 -1377.7668 140505.98 1.42352 298.2791 5027.8062 2168.3417 0 0 36788.262 -61730.406 -315.99625 -291983.97 -309729.97 9243.2222 2018900 2018900 -944.64909 140505.98 1.42352 295.65264 4994.0228 2148.4147 0 0 36913.953 -61621.439 -315.99625 -291987.95 -309553 9161.8323 2019000 2019000 -1203.2447 140505.98 1.42352 297.80396 5051.4469 2167.8925 0 0 36958.254 -61739.81 -315.99625 -291991.13 -309553.35 9228.4985 2019100 2019100 -850.34949 140505.98 1.42352 299.81149 5061.477 2119.4445 0 0 37163.294 -61991.239 -315.99625 -291987.52 -309634.54 9290.7086 2019200 2019200 -1141.5 140505.98 1.42352 293.41464 4999.0021 2076.5084 0 0 36970.558 -61617.241 -315.99625 -292005.9 -309577.08 9092.48 2019300 2019300 -969.04128 140505.98 1.42352 295.74812 4912.8296 2025.1738 0 0 36973.572 -61632.228 -315.99625 -291996.41 -309717.06 9164.791 2019400 2019400 -1771.9262 140505.98 1.42352 299.56763 5111.3582 2072.3018 0 0 36842.595 -61754.891 -315.99625 -291989.06 -309717.7 9283.1519 2019500 2019500 -1377.3861 140505.98 1.42352 299.94416 5111.3507 2037.7614 0 0 36955.398 -61715.752 -315.99625 -291997.96 -309609.2 9294.8201 2019600 2019600 -1302.1148 140505.98 1.42352 296.28819 5073.8984 2079.1351 0 0 36972.771 -61664.888 -315.99625 -291986.93 -309526.01 9181.527 2019700 2019700 -1631.9923 140505.98 1.42352 301.2682 5027.5195 2109.8803 0 0 36627.842 -61515.986 -315.99625 -291989.96 -309740.71 9335.85 2019800 2019800 -1352.8265 140505.98 1.42352 294.67511 4996.4484 2048.8707 0 0 36723.858 -61422.614 -315.99625 -291975.93 -309629.37 9131.5399 2019900 2019900 -1079.0454 140505.98 1.42352 297.18043 4894.3145 2077.3435 0 0 36876.152 -61555.208 -315.99625 -291999.57 -309706.97 9209.176 2020000 2020000 -1039.0581 140505.98 1.42352 301.41181 4921.9935 2022.004 0 0 36847.924 -61613.362 -315.99625 -291980.31 -309801.75 9340.3001 2020100 2020100 -1407.5805 140505.98 1.42352 298.62605 5044.6227 2061.0068 0 0 36953.022 -61803.154 -315.99625 -291988.95 -309733.45 9253.9737 2020200 2020200 -1479.3455 140505.98 1.42352 299.28454 5010.2272 2143.455 0 0 36788.895 -61746.358 -315.99625 -291984.55 -309788.33 9274.3793 2020300 2020300 -1374.0291 140505.98 1.42352 297.0389 4994.1077 2109.2586 0 0 36851.702 -61730.115 -315.99625 -291995.28 -309770.33 9204.7903 2020400 2020400 -1409.9904 140505.98 1.42352 295.04538 5076.5903 2153.9608 0 0 37018.053 -62027.002 -315.99625 -291982.58 -309760.98 9143.014 ERROR on proc 0: Angle atoms 10064 10062 10063 missing on proc 0 at step 2020460 (../ntopo_angle_all.cpp:64) Last command: run 150000